MMsINC Database Search


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MMsINC code: MMs02317294

Type: Neutral
Formula: C₁₄H₁₆O₆

SMILES:

O1C(C(O)CO)C(OC)=C(OCc2ccccc2)C1=O

InChI:

InChI=1/C14H16O6/c1-18-12-11(10(16)7-15)20-14(17)13(12)19-8-9-5-3-2-4-6-9/h2-6,10-11,15-16H,7-8H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5127 kcal/mol

Physical Properties
Molecular Weight: 280.276 g/mol	logS: -2.18901	SlogP: 0.6062	Reactive groups: 0

Topological Properties
Globularity: 0.0800093	Sterimol/B1: 2.19025	Sterimol/B2: 3.32361	Sterimol/B3: 4.06273
Sterimol/B4: 6.86503	Sterimol/L: 16.3313

Surface and Volume Properties
Accessible surface: 512.293	Positive charged surface: 329.272	Negative charged surface: 183.021	Volume: 256.25
Hydrophobic surface: 348.275	Hydrophilic surface: 164.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.